N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

C21H20Br2N4O4S — CID 4509981

IUPACN-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H20Br2N4O4S/c1-11-8-14(22)9-16(23)18(11)31-10-17(28)25-21(32)27-26-20(30)13-4-6-15(7-5-13)24-19(29)12-2-3-12/h4-9,12H,2-3,10H2,1H3,(H,24,29)(H,26,30)(H2,25,27,28,32)
InChIKeyVCAUGNIZSBCGRK-UHFFFAOYSA-N
MW584.29 g/mol
LogP3.58
Rot. Bonds6

About N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 4509981) has the molecular formula C21H20Br2N4O4S and a molecular weight of 584.29 g/mol. Its IUPAC name is N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID4509981
Molecular FormulaC21H20Br2N4O4S
Molecular Weight584.29 g/mol
Exact Mass581.96
IUPAC NameN-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H20Br2N4O4S/c1-11-8-14(22)9-16(23)18(11)31-10-17(28)25-21(32)27-26-20(30)13-4-6-15(7-5-13)24-19(29)12-2-3-12/h4-9,12H,2-3,10H2,1H3,(H,24,29)(H,26,30)(H2,25,27,28,32)
InChIKeyVCAUGNIZSBCGRK-UHFFFAOYSA-N
XLogP3.58
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.29
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3342780
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
1-N',4-N'-bis[2-(2,4-dibromo-6-methylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927218
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17096567
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4504600
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 4509981) is N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is VCAUGNIZSBCGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N4O4S/c1-11-8-14(22)9-16(23)18(11)31-10-17(28)25-21(32)27-26-20(30)13-4-6-15(7-5-13)24-19(29)12-2-3-12/h4-9,12H,2-3,10H2,1H3,(H,24,29)(H,26,30)(H2,25,27,28,32).
What are the key properties of N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 584.29 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 4509981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).